CHAPERONg: A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses

por Yekeen, Abeeb Abiodun, Durojaye, Olanrewaju Ayodeji, Idris, Mukhtar Oluwaseun, Muritala, Hamdalat Folake, Arise, Rotimi Olusanya
Publicado 2023

Molecular dynamics, quantum mechanics and docking studies of some Keap1 inhibitors – An insight into the atomistic mechanisms of their antioxidant potential

por Adelusi, Temitope Isaac, Abdul-Hammed, Misbaudeen, Idris, Mukhtar Oluwaseun, Oyedele, Qudus Kehinde, Adedotun, Ibrahim Olaide
Publicado 2021

Dietary polyphenols mitigate SARS-CoV-2 main protease (Mpro)–Molecular dynamics, molecular mechanics, and density functional theory investigations

por Adelusi, Temitope Isaac, Oyedele, Abdul-Quddus Kehinde, Monday, Ojo Emmanuel, Boyenle, Ibrahim Damilare, Idris, Mukhtar Oluwaseun, Ogunlana, Abdeen Tunde, Ayoola, Ashiru Mojeed, Fatoki, John Olabode, Kolawole, Oladipo Elijah, David, Kehinde Busuyi, Olayemi, Akintola Adebola
Publicado 2022